Fig. 1: Structure and short-range order of Li2MnO2F. | Nature Communications

Fig. 1: Structure and short-range order of Li2MnO2F.

From: Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes

Fig. 1: Structure and short-range order of Li2MnO2F.The alt text for this image may have been generated using AI.

a Representative relaxed structure of disordered Li2MnO2F in a (2 × 2 × 2) expansion of the conventional rocksalt unit cell. b Frequency of O−LixMn6–x octahedra in Li2MnO2F at T = ∞ K (upper panel) derived from a binomial distribution with n = 6, p = 2/3, representing the fully-random limit and at T = 2000 K (lower panel) obtained from cluster-expansion based Monte Carlo simulations, representing the pristine ‘as-prepared’ material.

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